Docking pose detail

Molecular metrics status: queued

Pose metrics recompute is queued in the background.

Metrics cached · SASA missing

py3Dmol interaction viewer

Left: interactive complex viewer. Right: clickable PLIP-like interaction summary. Clicking an interaction thickens and highlights it in the 3D view.

Strict H-bonds Permissive H-bonds

Overall: Weak or marginal quality

Binding evidence: weak

Native-like contacts: strong

Ligand efficiency: weak

Geometry reliability: low

Reason: geometry warning, clashes, protein contact clashes

Interaction summary

Collapsible panels

H-bonds 7 Hydrophobic 14 π–π 2 Clashes 8 Severe clashes 0

Final rank	9.532504369161904	Score	-2.8384
Inter norm	-0.271857	Intra norm	0.211598
Top1000	no	Excluded	no
Contacts	19	H-bonds	7
Artifact reason	geometry warning; 26 clashes; 8 protein contact clashes; high strain Δ 50.0
Residues	A:ARG140;A:ASN106;A:GLN104;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:CYS72;B:GLU115;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:PRO18;B:SER74

Protein summary

302 residues

Protein target	T12	Atoms	4598
Residues	302	Chains	2
Residue summary	ARG:576; ILE:456; VAL:448; GLU:360; ALA:340; LEU:304; TYR:252; HIS:204; PRO:196; THR:196; GLY:182; LYS:176; ASP:168; PHE:160; MET:153; SER:121

Native ligand reference

★ reference

Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.

Name	6FXS	Contacts	16
Pose	Open native pose	H-bonds	16
IFP residues	A:ARG140; A:ARG144; A:ASN106; A:HIS105; A:HIS141; B:ARG46; B:ASP13; B:CYS72; B:GLY73; B:GLY75; B:GLY77; B:HIS14; B:ILE15; B:ILE76; B:SER74; B:TYR49
Current overlap	13	Native recall	0.81
Jaccard	0.59	RMSD	-
H-bond strict	1	Strict recall	0.08
H-bond same residue+role	1	Role recall	0.10
H-bond same residue	3	Residue recall	0.30

Hydrogen bonds

Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

π–π interactions

Native π–π recall is disabled because no explicit native π–π reference was stored.

Hydrophobic contacts

Clashes

All stored poses for this docking hit

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB role recall	RMSD	Excluded
285	9.532504369161904	-0.271857	-2.8384	7	19	13	0.81	0.10	-	no	Current
302	13.745992351180899	-0.264331	6.99985	13	17	13	0.81	0.30	-	no	Open
292	11.10537486317024	-0.345911	-7.42038	7	21	16	1.00	0.30	-	yes	Open
265	11.198449314717905	-0.268613	1.38362	13	20	16	1.00	0.40	-	yes	Open
294	12.116962164284061	-0.313684	-12.6165	9	20	14	0.88	0.40	-	yes	Open
281	13.066779724957968	-0.321434	9.48741	15	16	12	0.75	0.50	-	yes	Open
266	13.291924977429572	-0.317172	13.751	11	21	15	0.94	0.60	-	yes	Open
288	16.4190502205462	-0.351918	-10.6829	13	20	14	0.88	0.40	-	yes	Open
287	17.02433872207333	-0.315922	11.9335	11	20	15	0.94	0.40	-	yes	Open
296	60.76308331300737	-0.340266	-3.43608	8	19	13	0.81	0.40	-	yes	Open
283	60.80712663436303	-0.328522	-4.35162	8	21	15	0.94	0.40	-	yes	Open
264	61.44654096565099	-0.361282	0.287097	14	18	10	0.62	0.50	-	yes	Open
271	61.475917778064925	-0.390362	-12.546	16	20	16	1.00	0.50	-	yes	Open
276	61.536947408974555	-0.350309	12.3651	11	24	15	0.94	0.40	-	yes	Open
272	61.64860215845838	-0.343848	1.87424	10	17	10	0.62	0.40	-	yes	Open
263	61.78906477707808	-0.476811	-13.4243	12	23	16	1.00	0.30	-	yes	Open
303	61.82865328854553	-0.263208	0.837427	12	22	15	0.94	0.40	-	yes	Open
297	62.09986688502116	-0.317673	4.23258	9	23	15	0.94	0.30	-	yes	Open
304	62.116283110774866	-0.400836	8.73663	8	22	16	1.00	0.30	-	yes	Open
261	62.18587926090599	-0.324592	8.08275	10	21	16	1.00	0.30	-	yes	Open
291	62.875071410290076	-0.433118	15.7667	16	21	16	1.00	0.50	-	yes	Open
309	63.19624533319262	-0.280485	-13.3215	6	21	16	1.00	0.30	-	yes	Open
301	63.22420767291156	-0.442703	11.9418	13	22	15	0.94	0.40	-	yes	Open
277	63.29208182834012	-0.348192	2.55053	11	24	15	0.94	0.50	-	yes	Open
280	63.62067369065269	-0.330202	13.8443	10	21	13	0.81	0.50	-	yes	Open
256	63.657200674133605	-0.326589	14.6463	12	21	15	0.94	0.30	-	yes	Open
307	63.66280475764749	-0.254912	14.9429	11	18	11	0.69	0.20	-	yes	Open
254	63.66886015766504	-0.303995	6.7404	9	19	15	0.94	0.30	-	yes	Open
258	63.75271235814192	-0.36056	6.02047	12	19	15	0.94	0.40	-	yes	Open
308	63.83655246580436	-0.351099	-7.52562	10	20	14	0.88	0.40	-	yes	Open
268	64.04331450919479	-0.332178	10.9169	9	19	13	0.81	0.40	-	yes	Open
293	64.0565219285344	-0.345287	1.24632	14	22	16	1.00	0.50	-	yes	Open
299	64.32472587535213	-0.299384	2.36644	12	19	15	0.94	0.40	-	yes	Open
300	64.4005661447858	-0.339018	10.2606	12	20	13	0.81	0.60	-	yes	Open
253	64.40120651702702	-0.35266	11.8063	9	20	14	0.88	0.20	-	yes	Open
279	64.55967509762523	-0.414396	19.1442	10	23	16	1.00	0.50	-	yes	Open
282	64.61341446347252	-0.379301	-0.983074	14	15	9	0.56	0.40	-	yes	Open
305	64.66345965056738	-0.319853	18.036	12	21	15	0.94	0.30	-	yes	Open
284	64.81201599544771	-0.283802	7.60588	12	19	15	0.94	0.40	-	yes	Open
255	64.82627440406056	-0.412092	-9.92141	15	21	15	0.94	0.50	-	yes	Open
275	64.8715162155789	-0.482814	24.6349	14	21	15	0.94	0.30	-	yes	Open
259	65.02490724120315	-0.31125	-3.41832	9	19	13	0.81	0.20	-	yes	Open
269	65.11795530594121	-0.311023	-2.06337	8	19	13	0.81	0.40	-	yes	Open
267	65.8430350183618	-0.325558	1.22004	12	22	15	0.94	0.30	-	yes	Open
295	65.84478051186194	-0.317881	31.3269	11	20	15	0.94	0.30	-	yes	Open
260	65.86619268706039	-0.311409	16.817	12	16	13	0.81	0.40	-	yes	Open
290	65.894275655968	-0.363426	5.86619	11	19	12	0.75	0.40	-	yes	Open
262	66.29492704144246	-0.268458	24.836	10	21	14	0.88	0.40	-	yes	Open
289	66.29660673304633	-0.297401	23.9202	13	21	16	1.00	0.30	-	yes	Open
298	66.3372506802178	-0.281384	-5.70941	11	19	13	0.81	0.30	-	yes	Open
273	66.48724077223284	-0.260982	-2.00702	8	21	15	0.94	0.40	-	yes	Open
286	66.79926050535494	-0.340085	-11.2157	13	22	16	1.00	0.70	-	yes	Open
306	67.12882112106207	-0.338821	12.57	11	22	16	1.00	0.40	-	yes	Open
257	67.4031439721115	-0.384456	-11.6325	13	24	16	1.00	0.40	-	yes	Open
274	67.60959209887979	-0.362809	10.8624	7	21	16	1.00	0.40	-	yes	Open
278	69.28781966463194	-0.371237	29.9613	10	21	14	0.88	0.40	-	yes	Open
270	75.60691411265071	-0.35779	15.2229	11	22	14	0.88	0.50	-	yes	Open

Molecular metrics

FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.

⚠ Not yet computed

Molecular metrics have not been computed for this pose yet. This page now reads only cached values; use a background recompute when you want fresh metrics without slowing the UI.

OHD_TbNat_136